[Wien] orbital occupancy

ali ghafari aaghafari at yahoo.com
Thu Feb 20 15:04:08 CET 2014


Dear Prof.Blaha and users
I have found out that the number of occupied band can be find in case.scf2. while I would like to find out orbital occupancy of each atom in the structure at the end of SCF.  For instance, Cu is 3d9 4s0 or 3d7 4s2. 
I'm using Wien2k_13.1 but I couldn't find such an information in the output files.
I really appreciate any suggestion.

Best Regards
Ali 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140220/3011c541/attachment.htm>


More information about the Wien mailing list